ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Inner projections of the polarization propagator (IPPP) are used to study several features of the throughspace transmission of 31P-31P coupling constants. Cis-1,2-diphosphinoethylene is chosen as a model compound. INDO ground state wave functions are used, including two different second-row parameterizations. Results obtained with a phosphorus spd basis set are also presented. It is found that the overlap of phosphorus lone-pairs constitute an efficient coupling pathway. Results are discussed in terms of experimental values for similar compounds taken from the literature. Theoretical predictions are in line with experimental trends.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540060618
Permalink